6-methyl-N-(7-methyl-8-(((2S,4S)-2-methyl-1-(4,4,4-trifluoro-3-(trifluoromethyl)butanoyl)piperidin-4-yl)oxy)[1,2,4]triazolo[1,5-a]pyridin-6-yl)nicotinamide

ID: ALA4475854

PubChem CID: 146673074

Max Phase: Preclinical

Molecular Formula: C25H26F6N6O3

Molecular Weight: 572.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2cn3ncnc3c(O[C@H]3CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)[C@@H](C)C3)c2C)cn1

Standard InChI:  InChI=1S/C25H26F6N6O3/c1-13-4-5-16(10-32-13)23(39)35-18-11-37-22(33-12-34-37)21(15(18)3)40-17-6-7-36(14(2)8-17)20(38)9-19(24(26,27)28)25(29,30)31/h4-5,10-12,14,17,19H,6-9H2,1-3H3,(H,35,39)/t14-,17-/m0/s1

Standard InChI Key:  FUKNWBDJYWPXRK-YOEHRIQHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475854

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 572.51

Molecular Weight (Monoisotopic): 572.1971

AlogP: 4.88

#Rotatable Bonds: 6

Polar Surface Area: 101.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.27

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.42

Np Likeness Score: -0.92

References

1. Nakajima R, Oono H, Sugiyama S, Matsueda Y, Ida T, Kakuda S, Hirata J, Baba A, Makino A, Matsuyama R, White RD, Wurz RΡ, Shin Y, Min X, Guzman-Perez A, Wang Z, Symons A, Singh SK, Mothe SR, Belyakov S, Chakrabarti A, Shuto S..  (2020)  Discovery of [1,2,4]Triazolo[1,5-a]pyridine Derivatives as Potent and Orally Bioavailable RORγt Inverse Agonists.,  11  (4): [PMID:32292560] [10.1021/acsmedchemlett.9b00649]

Source

Source(1):

• Scientific Literature